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[DMAdda5]MC-(H4)YR

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 24b3e3ed-e905-4841-9005-f8914e6038d7
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H74N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,28-31,34-40,42,62-63H,6,11,14,17,19,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key LWTYIWMPGBPRGQ-ZVRPPTPOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74N10O13
Molecular Weight 1035.20 g/mol
Exact Mass 1034.54368245 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.36
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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DTXSID801046546

2D Structure

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2D Structure of [DMAdda5]MC-(H4)YR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6598 65.98%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6906 69.06%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8086 80.86%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8646 86.46%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8609 86.09%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8171 81.71%
CYP2C9 inhibition - 0.7546 75.46%
CYP2C19 inhibition - 0.7625 76.25%
CYP2D6 inhibition - 0.8866 88.66%
CYP1A2 inhibition - 0.7640 76.40%
CYP2C8 inhibition + 0.7846 78.46%
CYP inhibitory promiscuity - 0.9606 96.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5916 59.16%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7605 76.05%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6328 63.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6762 67.62%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5962 59.62%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8677 86.77%
Acute Oral Toxicity (c) I 0.4790 47.90%
Estrogen receptor binding + 0.7127 71.27%
Androgen receptor binding + 0.7394 73.94%
Thyroid receptor binding + 0.6508 65.08%
Glucocorticoid receptor binding + 0.6949 69.49%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.6793 67.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8709 87.09%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.20% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.68% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.90% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.20% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.82% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.96% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.96% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.18% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.98% 95.89%
CHEMBL4072 P07858 Cathepsin B 89.78% 93.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.66% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.71% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.24% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.89% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.82% 90.17%
CHEMBL2535 P11166 Glucose transporter 85.19% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.12% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.94% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.81% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 81.74% 91.49%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.64% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.14% 93.03%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.77% 98.89%
CHEMBL3837 P07711 Cathepsin L 80.64% 96.61%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146684739
LOTUS LTS0026591
wikiData Q105158595